3-hexanone
 
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IUPAC name :hexan-3-one
InChI :InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChIKey :PFCHFHIRKBAQGU-UHFFFAOYAM
SMILES :CCCC(=O)CC
(EINECS) number :209-645-4
cas number :589-38-8
beilstein number :1738025
fema number :3290
coe number :11097
jecfa number :281
fl. number :07.096
molar refractivity :29.87 ± 0.3 cm3
parachor :275.9 ± 4.0 cm3
index of refraction :1.394 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.803 ± 0.06 g/cm3
polarizability :11.84 ± 0.5 10-24cm3
xlogp : 1.30
molecular weight : 100.1588800
formula :C6 H12 O
BioActivity Analysis :48414800
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
sweet fruity waxy rum grape
taste description³ :at 30.00 ppm.  
Sweet, fruity and waxy with rum notes
properties : 
appearence :colorless clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81500 @ 25.00 °C.
refractive index :1.40000 @ 20.00 °C.
boiling point : 123.00 - 124.00 °C. @ 760.00 mm Hg
boiling point : 118.00 °C. @ 745.00 mm Hg
logp : 1.24
safety : 
Oral Toxicity(LD50) : Oral-Rat    2727.00  mg/kg    (Carpenter et al., 1974)
Dermal Toxicity(LD50) : Skin-Rabbit  3170.00  mg/kg    
Maximised Survey-derived Daily Intakes (MSDI) :0.37 (μg/capita/day)
  
flash point ( Deg. F. ) : 95.00  °F.  TCC  ( 35.00 °C. )
  
recommendation for 3-hexanone usage levels up to :
  0.8000 % in the fragrance concentrate.
  
recommendation for 3-hexanone usage levels up to :
  30.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :209-645-4
rtecs :MP1575000 for 589-38-8
chemidplus :000589388
epa-srs :589-38-8
  
other : 
 
references : 
jecfa number :281
fl. number :07.096
pubchem :154813
NIST Chemistry WebBook :3259249216
  
reference : Mosciano, Gerard P&F 15, No. 1, 19, (1990)³
synonyms :
 ethyl propyl ketone
 hexan-3-one
3-oxohexane
3-hexanone
soluble in :
 alcohol
 water, 14700 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl heptanoate
 allyl hexanoate
 allyl nonanoate
 allyl octanoate
 allyl phenyl acetate
isoamyl isobutyrate
isoamyl pyruvate
 berry pentadienoate
isobutyl butyrate
 butyl formate
 cyclohexanone diethyl acetal
3-decanone
(Z)-4-decen-1-ol
 decyl butyrate
 decyl propionate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl (E)-crotonate
 ethyl 2-methyl-2-pentenoate
 ethyl acetate
 ethyl cyclopentenolone
 ethyl decanoate
 ethyl heptanoate
 ethyl hydrocinnamate
 ethyl nonanoate
 ethyl palmitate
 ethyl propionate
 ethyl pyruvate
 ethyl undecylenate
 fruity carboxylate
1-furfuryl pyrrole
(E)-geranyl acetone
 geranyl hexanoate
 geranyl methyl tiglate
 heptyl acetate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(Z)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl phenyl acetate
(Z)-3-hexen-1-yl propionate
1-hexen-3-ol
1-hexen-3-yl acetate
 hexyl 2-methyl butyrate
 hexyl phenyl acetate
 linalyl propionate
 methyl 2-undecynoate
 methyl 2,4-decadienoate
 methyl butyl phenyl acetate
 methyl citronellate
 methyl propionate
 methyl tiglate
 methyl undecanoate
(E)-2-nonen-1-yl acetate
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octyl 2-methyl butyrate
2-phenyl propyl butyrate
 phytyl acetate
 prenyl formate
 propyl formate
 pyruvaldehyde
 tetrahydrofurfuryl acetate
(E)-2-tridecen-1-yl acetate
2-undecanone
(odor and/or flavor) used in :
 banana
 coffee
 grape
 pineapple
 rum
 waxy
natural occurrence in :
coffee
pineapple



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